logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC01623635

 MMsINC code: MMs02270933
Type: Neutral
Formula: C20H16Cl3F6NO3
SMILES:   Clc1cc(NC(OC(C(C(O)(C(F)(F)F)C(F)(F)F)CC)c2ccc(Cl)cc2)=O)ccc
1Cl
InChI:   InChI=1/C20H16Cl3F6NO3/c1-2-13(18(32,19(24,25)26)20(27,28)29)16(10-3-5-11(21)6-4-10)33-17(31)30-12-7-8-14(22)15(23)9-12/h3-9,13,16,32H,2H2,1H3,(H,30,31)/t13-,16+/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=137.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.699 g/mol  logS: -8.51676  SlogP: 8.7538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202945  Sterimol/B1: 2.10266  Sterimol/B2: 2.32382  Sterimol/B3: 6.91161
  Sterimol/B4: 10.0189  Sterimol/L: 15.6625 
 
 Surface and Volume Properties
  Accessible surface: 676.34  Positive charged surface: 228.518  Negative charged surface: 447.822  Volume: 398.125
  Hydrophobic surface: 466.43  Hydrophilic surface: 209.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.